Direct monitoring of opto-mechanical switching of self-assembled monolayer films containing the azobenzene group

• Einat Tirosh,
• Enrico Benassi,
• Silvio Pipolo,
• Marcel Mayor,
• Michal Valášek,
• Veronica Frydman,
• Stefano Corni and
• Sidney R. Cohen

Beilstein J. Nanotechnol. 2011, 2, 834–844, doi:10.3762/bjnano.2.93

• : These vibrational frequencies, reduced masses and normal modes were obtained by ab initio QM calculations. A full geometry optimization of the electronic ground state of 1-DA, 2-DA, and 3-DA, both trans- and cis-isomers, was obtained in the vacuum phase at the level of density functional theory (DFT) by

Current-induced dynamics in carbon atomic contacts

• Jing-Tao Lü,
• Tue Gunst,
• Per Hedegård and
• Mads Brandbyge

Beilstein J. Nanotechnol. 2011, 2, 814–823, doi:10.3762/bjnano.2.90

• intensive Raman signals in unpassivated chains between graphene-like pieces [41]. The calculation was performed by using the SIESTA density-functional theory (DFT) method [42], which has been extended to study elastic [33] and inelastic [34] transport in molecular conductors. We used similar parameters as

Towards quantitative accuracy in first-principles transport calculations: The GW method applied to alkane/gold junctions

• Mikkel Strange and
• Kristian S. Thygesen

Beilstein J. Nanotechnol. 2011, 2, 746–754, doi:10.3762/bjnano.2.82

• length dependence: Gn = Gc exp(−βn). The main difference from standard density functional theory (DFT) calculations is a significant reduction of the contact conductance, Gc, due to an improved alignment of the molecular energy levels with the metal Fermi energy. The molecular orbitals involved in the

• junction geometry, a quantitatively accurate description of electron transport from first principles remains a formidable task. Numerous studies based on density functional theory (DFT) have shown a significant overestimation of conductance relative to experimental values [3][4][5][6][7][8][9][10][11][12

Distinction of nucleobases – a tip-enhanced Raman approach

• Regina Treffer,
• Xiumei Lin,
• Elena Bailo,
• Tanja Deckert-Gaudig and
• Volker Deckert

Beilstein J. Nanotechnol. 2011, 2, 628–637, doi:10.3762/bjnano.2.66

• atoms: The pyrimidine N1 and N3, the imidazole N7 and the N10 of the exocyclic NH2 group. N9 is the binding site to the ribose and therefore cannot bind to the metal nanoparticle. Density functional theory (DFT) calculations show changes in Raman band intensities and positions for the four respective

Towards a scalable and accurate quantum approach for describing vibrations of molecule–metal interfaces

• David M. Benoit,
• Bruno Madebene,
• Inga Ulusoy,
• Luis Mancera,
• Yohann Scribano and
• Sergey Chulkov

Beilstein J. Nanotechnol. 2011, 2, 427–447, doi:10.3762/bjnano.2.48

• calculated from a PES constructed with periodic density functional theory (DFT), and an assessment of DFT for the description of properties of small neutral gold clusters is given. We conclude this paper with an outlook on future work in the field of theoretical descriptions of vibrational spectra of

• structures methods or performance of the implemented algorithms. This capability is a necessity for the investigation of large systems as the many packages that implement efficient density functional theory (DFT) are still in development and change on a regular basis. Scalability of the vibrational approach

Charge transfer through single molecule contacts: How reliable are rate descriptions?

• Denis Kast,
• L. Kecke and
• J. Ankerhold

Beilstein J. Nanotechnol. 2011, 2, 416–426, doi:10.3762/bjnano.2.47

• experimental data. For this purpose, basically two strategies have been followed. One is based on ab initio schemes that have been successfully employed for isolated molecular structures, such as, e.g., density functional theory (DFT). Combining DFT with nonequilibrium Green’s functions (NEGF) allows us to

Simulation of bonding effects in HRTEM images of light element materials

• Simon Kurasch,
• Jannik C. Meyer,
• Daniela Künzel,
• Axel Groß and
• Ute Kaiser

Beilstein J. Nanotechnol. 2011, 2, 394–404, doi:10.3762/bjnano.2.45

• Theoretical Chemistry, University of Ulm, 89069 Ulm, Germany 10.3762/bjnano.2.45 Abstract The accuracy of multislice high-resolution transmission electron microscopy (HRTEM) simulation can be improved by calculating the scattering potential using density functional theory (DFT) [1][2]. This approach accounts

Influence of water on the properties of an Au/Mpy/Pd metal/molecule/metal junction

• Jan Kučera and
• Axel Groß

Beilstein J. Nanotechnol. 2011, 2, 384–393, doi:10.3762/bjnano.2.44

• molecules, periodic density functional theory (DFT) calculations of the bare Au/ATP/Pd junction, assuming a () structure of the ATP molecules, were able to reproduce the experimentally observed downshift of the Pd DOS reasonably well [2][12] under the assumption that the amino groups of the ATP molecules

Synthesis of LiNbO₃ nanoparticles in a mesoporous matrix

• Anett Grigas and
• Stefan Kaskel

Beilstein J. Nanotechnol. 2011, 2, 28–33, doi:10.3762/bjnano.2.3

• specific surface area was calculated from the BET (Brunauer–Emmet–Teller) equation (p/p0 = 0.05–0.20). The pore volume was determined at relative pressure of p/p0 = 0.95. The pore size distribution was estimated from the desorption branch of the isotherm using Density Functional Theory (DFT). Chemical

On the reticular construction concept of covalent organic frameworks

• Binit Lukose,
• Agnieszka Kuc,
• Johannes Frenzel and
• Thomas Heine

Beilstein J. Nanotechnol. 2010, 1, 60–70, doi:10.3762/bjnano.1.8

• total energy in the Density-Functional Theory (DFT) with respect to charge density fluctuations. This can be considered as a non-orthogonal tight-binding method parameterized from DFT, which does not require large amounts of empirical parameters, however, maintains all the qualities of DFT. The main

• -DFT calculations, they are typically in the correct range within the DFTB method. For validation of our method, we have calculated some of the structures using Density Functional Theory (DFT) as implemented in ADF code [25][26]. Periodic boundary conditions were used to represent frameworks of the

• concept of reticular chemistry is investigated to explore the applicability of the formation of Covalent Organic Frameworks (COFs) from their defined individual building blocks. Thus, we have designed, optimized and investigated a set of reported and hypothetical 2D COFs using Density Functional Theory